Cr2S4
MatHub2d-1452-Cr2S4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.280 |
| Free energy / atom (eV) |
-5.547 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.490 | 2.997 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.765 | 3.338 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.557 eV |
| Vacuum level |
2.371 eV |
| VBM |
-4.557 eV |
| CBM |
-4.557 eV |
| Work function |
6.927 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.557 eV |
| Vacuum level |
2.371 eV |
| VBM |
-4.557 eV |
| CBM |
-4.557 eV |
| Work function |
6.927 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
53.892 |
9.949 |
-0.000 |
| yy |
9.949 |
52.765 |
-0.000 |
| xy |
-0.000 |
-0.000 |
21.610 |
| Phonon mode at Γ point (THz) |
| -6.574 |
| -4.672 |
| -4.483 |
| -1.969 |
| -0.003 |
| 0.008 |
| 0.011 |
| 2.364 |
| 4.357 |
| 6.032 |
| 6.050 |
| 6.197 |
| 7.044 |
| 7.483 |
| 8.467 |
| 8.940 |
| 9.163 |
| 10.165 |
| Property |
Value |
| from where |
c2db-1844 |
